Temephos_CONF473_water

Title:	Temephos_CONF473_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392079
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF473_water
S	0.042532	-3.360824	-0.185541
S	-4.994018	1.274967	-1.547117
S	3.982901	2.195404	0.720465
P	-5.519956	0.895067	0.254820
P	5.289276	1.139834	-0.195789
O	-4.379989	0.299234	1.234523
O	4.746670	0.055315	-1.267708
O	-6.670574	-0.178677	0.486680
O	-6.040954	2.119086	1.128720
O	6.261898	2.011759	-1.100188
O	6.204895	0.190146	0.707890
C	-1.250926	-2.219058	0.202853
C	1.421567	-2.298361	-0.493914
C	-3.366320	-0.550261	0.849421
C	3.645231	-0.734623	-0.993808
C	-1.040611	-1.102899	1.008810
C	2.662975	-2.667139	0.010277
C	-2.530998	-2.495214	-0.262840
C	1.305294	-1.147508	-1.270087
C	-2.092074	-0.256317	1.312050
C	3.784769	-1.891988	-0.249448
C	-3.597680	-1.673020	0.072638
C	2.413226	-0.352120	-1.501873
C	-7.880996	-0.134618	-0.281616
C	-5.447197	3.419201	1.011097
C	7.298242	1.426508	-1.907550
C	6.764487	0.666559	1.937871
H	-0.054751	-0.876937	1.393393
H	2.765030	-3.556894	0.617854
H	-2.711516	-3.355935	-0.893721
H	0.348896	-0.855281	-1.683230
H	-1.924970	0.619903	1.924844
H	4.749427	-2.190579	0.138158
H	-4.588870	-1.924500	-0.280330
H	2.322976	0.550122	-2.092076
H	-8.508714	-0.940730	0.087357
H	-7.674940	-0.292189	-1.339738
H	-8.400435	0.813799	-0.147218
H	-4.391708	3.397005	1.281267
H	-5.556755	3.806071	-0.001093
H	-5.979850	4.064443	1.703817
H	7.982815	2.230547	-2.162486
H	7.846204	0.654368	-1.368583
H	6.878481	1.008507	-2.821020
H	7.411727	1.527276	1.771752
H	5.978984	0.932125	2.644778
H	7.354327	-0.149772	2.345364

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.767953
S1	C12	1.768478
S2	P4	1.915179
S3	P5	1.913208
P4	O8	1.590788
P4	O9	1.591654
P4	O6	1.616898
P5	O11	1.599031
P5	O10	1.588768
P5	O7	1.618522
O6	C14	1.377487
O7	C15	1.382820
O8	C24	1.434344
O9	C25	1.434114
O10	C26	1.438180
O11	C27	1.432817
C12	C16	1.392699
C12	C18	1.389862
C13	C17	1.389712
C13	C19	1.392992
C14	C20	1.387131
C14	C22	1.384741
C15	C23	1.386461
C15	C21	1.383126
C16	H28	1.082073
C16	C20	1.383557
C17	C21	1.388070
C17	H29	1.082233
C18	C22	1.387933
C18	H30	1.082330
C19	C23	1.383431
C19	H31	1.082026
C20	H32	1.082221
C21	H33	1.081647
C22	H34	1.081798
C23	H35	1.081908
C24	H38	1.089667
C24	H36	1.086272
C24	H37	1.089454
C25	H39	1.089744
C25	H41	1.086240
C25	H40	1.089128
C26	H42	1.086329
C26	H43	1.089471
C26	H44	1.088739
C27	H46	1.089614
C27	H45	1.089655
C27	H47	1.086443

Solvation input


CPCM Dielectric	-0.03775758Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72112334	Eh
Nuclear Repulsion	3287.71079880	Eh
Electronic Energy	-6238.43192214	Eh
One Electron Energy	-10607.57124036	Eh
Two Electron Energy	4369.13931823	Eh
Potential Energy	-5893.27749319	Eh
Kinetic Energy	2942.55636985	Eh
Virial Ratio	2.00277471
Dispersion correction	-0.023448346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10946	-2.95922	1.15024
y	3.37873	-3.55227	-0.17353
z	1.66780	-1.32428	0.34352
μ [Debye]			3.08300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72112334	Eh
Final Single Point Energy	-2950.74457169
CPCM Dielectric	-0.03775758	Eh
Nuclear Repulsion	3287.7107988	Eh
Dispersion correction	-0.023448346	Eh

Report data

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